Proton dynamics in superprotonic CsHSO(4)
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[1] E. Tosatti,et al. Ferroelectricity and isotope effects in hydrogen-bonded KDP crystals. , 2002, Physical review letters.
[2] K. Kreuer. Fast proton conductivity: A phenomenon between the solid and the liquid state? , 1997 .
[3] Stephen Warshall,et al. A Theorem on Boolean Matrices , 1962, JACM.
[4] Sossina M. Haile,et al. Solid acids as fuel cell electrolytes , 2001, Nature.
[5] M. Parrinello,et al. The nature of the hydrated excess proton in water , 1999, Nature.
[6] Kari Laasonen,et al. Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water , 1995 .
[7] R. Mcgreevy,et al. Structure and proton conduction in CsDSO4 , 1999 .
[8] Kiyoyuki Terakura,et al. Density and temperature dependence of proton diffusion in water: a first-principles molecular dynamics study. , 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.
[9] M. Scheffler,et al. On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality , 2004 .
[10] J. Maier,et al. A molecular dynamics study of the high proton conducting phase of CsHSO4 , 1995 .
[11] R. Blinc,et al. Phase transitions in superionic protonic conductors CsHSO4 and CsHSeO4 , 1985 .
[12] G. Scuseria,et al. Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional , 1999 .
[13] Kiyoyuki Terakura,et al. Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study. , 2000, Physical review letters.
[14] J. Badot. RF-microwave dielectric relaxations and phase transitions in superionic protonic acid sulphates (selenates) , 1989 .
[15] P. Giguère. Bifurcated hydrogen bonds in water , 1984 .
[16] S. Haile,et al. High-Performance Solid Acid Fuel Cells Through Humidity Stabilization , 2004, Science.
[17] S. Nosé. A unified formulation of the constant temperature molecular dynamics methods , 1984 .
[18] D. R. Hamann,et al. H 2 O hydrogen bonding in density-functional theory , 1997 .
[19] J. Maier,et al. Proton transfer in the three-dimensional hydrogen bond network of the high temperature phase of CsHSO4: a molecular dynamics study , 1996 .
[20] Gregory A Voth,et al. Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited. , 2005, The Journal of chemical physics.
[21] W. Goddard,et al. Superprotonic phase transition of CsHS O4 : A molecular dynamics simulation study , 2005 .
[22] R Gomer. Diffusion of adsorbates on metal surfaces , 1990 .
[23] C. Carlile,et al. The diffusion of protons in the superionic conductor CsHSO4 by quasielastic neutron scattering , 1992 .
[24] James T. Hynes,et al. A Molecular Jump Mechanism of Water Reorientation , 2006, Science.
[25] Hoover,et al. Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.
[26] K. Kreuer. On solids with liquidlike properties and the challenge to develop new proton-conducting separator materials for intermediate-temperature fuel cells. , 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.
[27] S. Haile. Fuel cell materials and components , 2003 .
[28] R. Car,et al. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers. , 2006, The Journal of chemical physics.
[29] M. Klein,et al. Nosé-Hoover chains : the canonical ensemble via continuous dynamics , 1992 .
[30] V. I. Gordelii,et al. A neutron diffraction study of the superionic phase in CsHSO4 , 1987 .
[31] Parrinello,et al. Adiabaticity in first-principles molecular dynamics. , 1992, Physical review. B, Condensed matter.
[32] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[33] W. David,et al. High-resolution neutron powder diffraction studies of the structure of CsDSO4 , 1991 .
[34] S. Nosé. A molecular dynamics method for simulations in the canonical ensemble , 1984 .
[35] K. Kreuer. Proton Conductivity: Materials and Applications , 1996 .
[36] S. Hayashi,et al. Proton diffusion in the superprotonic phase of CsHSO4 studied by 1H NMR relaxation , 2004 .
[37] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[38] I. Tanaka,et al. Atomistic mechanism of proton conduction in solid CsHSO4 by a first-principles study , 2004 .